2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid

C11H14O7S — CID 117468875

IUPAC2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid
SMILESCOc1cc(C(O)C(=O)O)c(OC)c(S(C)(=O)=O)c1
InChIInChI=1S/C11H14O7S/c1-17-6-4-7(9(12)11(13)14)10(18-2)8(5-6)19(3,15)16/h4-5,9,12H,1-3H3,(H,13,14)
InChIKeyXKVDGHLIXNLUII-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.23
Rot. Bonds5

About 2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid

2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid (PubChem CID 117468875) has the molecular formula C11H14O7S and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid
PubChem CID117468875
Molecular FormulaC11H14O7S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid
SMILESCOc1cc(C(O)C(=O)O)c(OC)c(S(C)(=O)=O)c1
InChIInChI=1S/C11H14O7S/c1-17-6-4-7(9(12)11(13)14)10(18-2)8(5-6)19(3,15)16/h4-5,9,12H,1-3H3,(H,13,14)
InChIKeyXKVDGHLIXNLUII-UHFFFAOYSA-N
XLogP0.23
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
CID 117465732
1-(2,5-dimethoxy-3-methylsulfonylphenyl)ethanol
CID 117404933
3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
CID 117488381
2-hydroxy-2-(5-methoxy-2,3-dimethylphenyl)acetic acid
CID 119014767
2-(3,5-dimethoxy-2-methylphenyl)-2-hydroxyacetic acid
CID 117324991
2-hydroxy-2-(5-methoxy-4-methyl-2-methylsulfonylphenyl)acetic acid
CID 117438166
2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid
CID 84806180
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
(2S)-2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 131437530
2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 69148385
N-[(2,5-dimethoxy-3-methylsulfonylphenyl)methyl]hydroxylamine
CID 117407158
2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-hydroxyacetic acid
CID 117384544

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid (CID 117468875) is 2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid is COc1cc(C(O)C(=O)O)c(OC)c(S(C)(=O)=O)c1.
What is the InChIKey of 2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid?
The InChIKey is XKVDGHLIXNLUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O7S/c1-17-6-4-7(9(12)11(13)14)10(18-2)8(5-6)19(3,15)16/h4-5,9,12H,1-3H3,(H,13,14).
What are the key properties of 2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid?
2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid has a molecular weight of 290.29 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 117468875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).